Gaussian 09 GINC-KIMIK2025 CBGUSER 000219240 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.0905999999998 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,15,17,16,18,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34ClClN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s3s5;s4s6;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26409.inp" -scrdir="/scratch/" chk=000219240.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 4 7 8 7 9 11 8 10 12 13 14 15 21 16 22 17 23 18 24 25 26 27 28 29 30 19 31 20 32 19 33 20 34 1.7264 1.7264 1.3582 1.3034 1.3034 1.4887 1.4047 1.4047 1.4887 1.4047 1.4047 1.4979 1.4979 1.3964 1.0897 1.3964 1.0897 1.3971 1.0927 1.3971 1.0927 1.1031 1.0983 1.0985 1.0983 1.0985 1.1031 1.3973 1.0896 1.3973 1.0896 1.3963 1.09 1.3963 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 3 7 7 9 8 8 10 3 3 5 4 4 6 5 5 15 6 6 16 5 5 17 6 6 18 7 7 7 25 25 26 8 8 8 28 28 29 9 9 19 10 10 20 11 11 19 12 12 20 1 1 15 2 2 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 9 11 11 10 12 12 5 13 13 6 14 14 15 21 21 16 22 22 17 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 20 32 32 19 33 33 20 34 34 15 17 17 16 18 18 122.4839 122.4839 119.8568 120.0329 120.1103 119.8568 120.033 120.1103 116.3596 126.6235 117.0143 116.3596 126.6233 117.0144 120.1621 120.1595 119.6777 120.1621 120.1595 119.6777 120.1665 119.7622 120.0698 120.1665 119.7621 120.0699 111.2223 111.4659 112.4039 107.0516 106.7519 107.6576 111.466 112.404 111.2222 107.6576 107.0516 106.7519 118.7154 120.6903 120.5943 118.7154 120.6902 120.5943 118.6983 120.6093 120.692 118.6983 120.6093 120.692 118.873 118.9817 122.1453 118.873 118.9816 122.1453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 4 4 3 3 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 3 3 3 5 5 5 4 4 4 6 6 6 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 7 7 8 8 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 5 13 6 14 3 13 3 13 15 21 15 21 17 23 17 23 4 14 4 14 16 22 16 22 18 24 18 24 25 26 27 25 26 27 28 29 30 28 29 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 -116.0815 -171.0615 9.5484 -171.0616 9.5483 -130.7427 48.7079 49.3134 -131.236 -179.5817 0.7273 0.3622 -179.3288 179.4051 -1.0455 -0.5387 179.0107 -130.744 48.7066 49.3119 -131.2376 -179.5818 0.7272 0.3623 -179.3287 179.4053 -1.0452 -0.5387 179.0108 -38.0527 81.3345 -157.6912 142.5607 -98.0521 22.9222 81.3324 -157.6932 -38.0547 -98.0542 22.9202 142.5587 0.0396 -179.8739 179.7322 -0.1814 0.0395 -179.874 179.732 -0.1814 0.3064 -179.9035 -179.2416 0.5485 0.3065 -179.9035 -179.2417 0.5484 179.7809 -0.2756 -0.3055 179.638 179.7809 -0.2754 -0.3056 179.6381 -179.9542 0.1024 0.2559 -179.6875 -179.9541 0.1023 0.256 -179.6875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61186 LenC2= 9729 LenP2D= 30638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.24D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00700 0.00794 0.00916 0.01189 0.01681 0.01767 0.01853 0.02017 0.02040 0.02071 0.02074 0.02084 0.02101 0.02109 0.02121 0.02129 0.02130 0.02131 0.02131 0.02131 0.02134 0.02138 0.02148 0.02235 0.02969 0.03696 0.07064 0.07224 0.07315 0.07424 0.13845 0.15713 0.15940 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16141 0.16530 0.17498 0.22000 0.22010 0.22978 0.23425 0.24000 0.24313 0.24987 0.24998 0.24999 0.25000 0.25000 0.25000 0.25707 0.26951 0.27415 0.32558 0.32600 0.32892 0.33278 0.33341 0.33597 0.33808 0.33848 0.33876 0.33917 0.34186 0.34499 0.34522 0.34809 0.34823 0.34850 0.34857 0.34883 0.35042 0.38467 0.41693 0.41734 0.41791 0.43062 0.44425 0.45144 0.45582 0.45606 0.46063 0.46135 0.46190 0.50167 0.54376 0.66250 0.66917 RFO step: Lambda=-2.03433525D-07. 1 2 3 0.00114124 0.00000102 0.00000000 0.00000043 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.44528 3.44528 2.62396 2.50801 2.50801 2.80776 2.68801 2.69480 2.80776 2.68801 2.69480 2.86654 2.86654 2.66800 2.06805 2.66800 2.06805 2.65811 2.06703 2.65811 2.06703 2.08321 2.09235 2.08608 2.09235 2.08608 2.08321 2.65880 2.06682 2.65880 2.06682 2.66737 2.06719 2.66737 2.06719 2.06477 2.06477 2.11358 2.10492 2.06469 2.11358 2.10492 2.06469 2.03585 2.14725 2.09997 2.03585 2.14725 2.09997 2.11498 2.10013 2.06804 2.11498 2.10013 2.06804 2.11513 2.06586 2.10218 2.11513 2.06586 2.10218 1.90748 1.94235 1.94252 1.88253 1.90975 1.87793 1.94235 1.94253 1.90748 1.87794 1.88253 1.90975 2.07312 2.10806 2.10201 2.07312 2.10806 2.10201 2.07392 2.10926 2.10000 2.07392 2.10926 2.10000 2.07968 2.07900 2.12450 2.07968 2.07900 2.12450 -2.42951 -3.00805 0.14970 -3.00804 0.14970 -2.98277 0.14313 0.16033 -2.99696 -3.13615 0.01440 0.00397 -3.12867 3.13181 -0.00434 -0.00832 3.13871 -2.98280 0.14310 0.16029 -2.99699 -3.13615 0.01439 0.00397 -3.12867 3.13181 -0.00434 -0.00832 3.13871 -0.28018 1.79714 -2.39146 2.87814 -1.32773 0.76686 1.79715 -2.39145 -0.28016 -1.32771 0.76687 2.87816 0.00192 -3.13844 3.13472 -0.00564 0.00192 -3.13845 3.13472 -0.00564 0.00662 -3.13363 -3.14053 0.00241 0.00662 -3.13363 -3.14053 0.00241 3.13886 -0.00376 -0.00395 3.13661 3.13887 -0.00376 -0.00395 3.13661 3.14011 -0.00045 -0.00283 3.13980 3.14010 -0.00046 -0.00283 3.13980 0.00000 0.00000 0.00003 -0.00006 -0.00006 0.00007 -0.00004 -0.00001 0.00007 -0.00004 -0.00001 -0.00008 -0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00006 0.00008 0.00000 -0.00006 0.00000 -0.00006 0.00008 0.00005 0.00000 0.00000 -0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 -0.00003 -0.00004 -0.00004 0.00009 -0.00002 -0.00002 0.00009 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00004 -0.00003 -0.00006 -0.00003 -0.00006 0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00012 0.00012 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00002 -0.00006 -0.00007 0.00013 -0.00006 -0.00007 0.00013 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 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-0.00002 -0.00024 -0.00024 0.00005 0.00000 0.00005 0.00000 0.00005 -0.00002 0.00005 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00005 -0.00004 -0.00005 -0.00004 -0.00008 -0.00004 -0.00008 -0.00004 -0.00038 -0.00038 -0.00010 0.00004 0.00006 -0.00010 0.00004 0.00006 0.00013 0.00008 -0.00020 0.00013 0.00008 -0.00020 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00025 -0.00023 0.00021 0.00004 -0.00025 -0.00004 -0.00023 0.00021 0.00025 -0.00004 0.00004 -0.00025 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00011 -0.00001 0.00011 -0.00011 -0.00001 0.00011 -0.00013 -0.00001 0.00014 -0.00013 -0.00001 0.00014 -0.00132 0.00011 -0.00035 0.00011 -0.00035 -0.00105 -0.00059 -0.00035 0.00010 0.00043 0.00029 -0.00025 -0.00039 -0.00022 -0.00046 0.00046 0.00021 -0.00104 -0.00060 -0.00035 0.00010 0.00043 0.00029 -0.00025 -0.00039 -0.00022 -0.00046 0.00046 0.00021 0.00135 0.00142 0.00136 0.00087 0.00094 0.00088 0.00142 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-0.00001 0.00020 -0.00019 -0.00001 0.00020 -0.00022 -0.00003 0.00025 -0.00022 -0.00003 0.00025 -0.00149 0.00046 -0.00021 0.00046 -0.00021 -0.00049 0.00016 0.00004 0.00070 0.00034 0.00031 -0.00018 -0.00021 -0.00018 -0.00037 0.00034 0.00014 -0.00048 0.00016 0.00005 0.00069 0.00034 0.00031 -0.00018 -0.00021 -0.00018 -0.00038 0.00034 0.00014 -0.00035 -0.00054 -0.00034 -0.00104 -0.00123 -0.00103 -0.00053 -0.00034 -0.00035 -0.00122 -0.00102 -0.00103 -0.00004 -0.00006 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 -0.00003 -0.00028 -0.00030 -0.00007 -0.00010 -0.00028 -0.00030 -0.00007 -0.00010 -0.00001 0.00011 0.00001 0.00013 -0.00001 0.00011 0.00001 0.00013 0.00017 0.00005 0.00019 0.00007 0.00017 0.00005 0.00019 0.00007 3.44545 3.44545 2.62407 2.50788 2.50788 2.80799 2.68791 2.69475 2.80799 2.68791 2.69475 2.86627 2.86627 2.66805 2.06803 2.66805 2.06803 2.65818 2.06702 2.65818 2.06702 2.08327 2.09231 2.08603 2.09231 2.08603 2.08327 2.65871 2.06675 2.65871 2.06675 2.66724 2.06713 2.66724 2.06713 2.06451 2.06451 2.11353 2.10488 2.06477 2.11353 2.10488 2.06477 2.03593 2.14726 2.09989 2.03593 2.14726 2.09989 2.11494 2.10017 2.06805 2.11494 2.10017 2.06805 2.11515 2.06582 2.10221 2.11515 2.06582 2.10221 1.90769 1.94203 1.94302 1.88243 1.90938 1.87800 1.94203 1.94302 1.90769 1.87800 1.88243 1.90938 2.07300 2.10815 2.10203 2.07300 2.10815 2.10203 2.07373 2.10925 2.10020 2.07373 2.10925 2.10020 2.07946 2.07897 2.12475 2.07946 2.07897 2.12475 -2.43099 -3.00758 0.14949 -3.00759 0.14949 -2.98326 0.14330 0.16037 -2.99626 -3.13581 0.01471 0.00379 -3.12888 3.13163 -0.00472 -0.00798 3.13886 -2.98329 0.14326 0.16034 -2.99629 -3.13581 0.01470 0.00379 -3.12888 3.13163 -0.00472 -0.00798 3.13886 -0.28052 1.79660 -2.39180 2.87710 -1.32896 0.76582 1.79662 -2.39178 -0.28051 -1.32894 0.76585 2.87712 0.00188 -3.13851 3.13471 -0.00568 0.00188 -3.13851 3.13471 -0.00568 0.00634 -3.13393 -3.14060 0.00231 0.00634 -3.13393 -3.14061 0.00231 3.13885 -0.00365 -0.00395 3.13674 3.13885 -0.00365 -0.00394 3.13674 3.14028 -0.00041 -0.00263 3.13987 3.14028 -0.00041 -0.00263 3.13987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000025 0.004305 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.596661e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 4 7 8 7 9 11 8 10 12 13 14 15 21 16 22 17 23 18 24 25 26 27 28 29 30 19 31 20 32 19 33 20 34 1.8232 1.8232 1.3885 1.3272 1.3272 1.4858 1.4224 1.426 1.4858 1.4224 1.426 1.5169 1.5169 1.4118 1.0944 1.4118 1.0944 1.4066 1.0938 1.4066 1.0938 1.1024 1.1072 1.1039 1.1072 1.1039 1.1024 1.407 1.0937 1.407 1.0937 1.4115 1.0939 1.4115 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 3 7 7 9 8 8 10 3 3 5 4 4 6 5 5 15 6 6 16 5 5 17 6 6 18 7 7 7 25 25 26 8 8 8 28 28 29 9 9 19 10 10 20 11 11 19 12 12 20 1 1 15 2 2 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 9 11 11 10 12 12 5 13 13 6 14 14 15 21 21 16 22 22 17 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 19 31 31 20 32 32 19 33 33 20 34 34 15 17 17 16 18 18 118.3027 118.3028 121.099 120.6029 118.298 121.0991 120.6029 118.298 116.6458 123.0286 120.3191 116.6457 123.0286 120.3192 121.1795 120.3288 118.4897 121.1795 120.3288 118.4897 121.1882 118.3651 120.4459 121.1882 118.3652 120.4459 109.2908 111.2885 111.2984 107.8611 109.4205 107.5977 111.2884 111.2985 109.2908 107.5978 107.8611 109.4204 118.7809 120.783 120.4361 118.7809 120.783 120.4361 118.8269 120.8518 120.3213 118.8269 120.8518 120.3212 119.1571 119.1181 121.7248 119.1572 119.118 121.7248 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 4 4 3 3 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 3 3 3 5 5 5 4 4 4 6 6 6 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 7 7 8 8 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 5 13 6 14 3 13 3 13 15 21 15 21 17 23 17 23 4 14 4 14 16 22 16 22 18 24 18 24 25 26 27 25 26 27 28 29 30 28 29 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 -139.2006 -172.3484 8.5772 -172.3482 8.5772 -170.9002 8.2008 9.186 -171.713 -179.6881 0.8248 0.2276 -179.2594 179.4393 -0.2489 -0.4769 179.8349 -170.9021 8.199 9.184 -171.7148 -179.6882 0.8246 0.2276 -179.2596 179.4395 -0.2487 -0.4767 179.8351 -16.053 102.9684 -137.0206 164.9054 -76.0732 43.9378 102.9693 -137.0197 -16.052 -76.0724 43.9385 164.9062 0.1101 -179.8196 179.6063 -0.3233 0.1099 -179.8198 179.6063 -0.3234 0.3792 -179.5437 -179.9391 0.138 0.3791 -179.5438 -179.9392 0.1379 179.8436 -0.2156 -0.2265 179.7143 179.8438 -0.2154 -0.2263 179.7146 179.9148 -0.026 -0.1619 179.8973 179.9147 -0.0261 -0.162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.0905999999998 AuxInfo=1/0/N:13,14,9,11,10,12,15,17,16,18,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34ClClN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s3s5;s4s6;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.669788 0.000000 6.675901 8.021368 0.000000 8.021366 6.675902 1.358190 0.000000 4.499921 10.314853 2.374460 3.656203 0.000000 10.314855 4.499921 3.656205 2.374462 5.978311 0.000000 5.988540 8.908975 1.303427 2.333479 1.488655 4.618297 0.000000 8.908976 5.988541 2.333480 1.303428 4.618297 1.488656 3.329957 0.000000 3.988585 11.336341 3.515627 4.746522 1.404652 6.945754 2.504221 5.536292 0.000000 11.336346 3.988585 4.746528 3.515636 6.945760 1.404651 5.536301 2.504221 7.749601 0.000000 3.989434 10.760470 2.943845 4.208255 1.404667 6.546403 2.506457 5.262479 2.434292 7.683931 0.000000 10.760469 3.989432 4.208253 2.943840 6.546397 1.404669 5.262471 2.506460 7.683920 2.434293 6.855548 0.000000 6.794838 8.853654 2.504398 2.933490 2.546647 4.858995 1.497890 3.804086 3.057193 5.497966 3.694273 5.624977 0.000000 8.853653 6.794843 2.933486 2.504397 4.858991 2.546650 3.804083 1.497890 5.497947 3.057187 5.624988 3.694287 4.366171 0.000000 2.694905 12.646451 4.699061 5.999252 2.427764 8.234672 3.788071 6.804206 1.396400 9.088253 2.810965 8.906711 4.392497 6.696852 0.000000 12.646456 2.694905 5.999257 4.699068 8.234677 2.427763 6.804214 3.788072 9.088253 1.396400 8.906720 2.810965 6.696868 4.392494 10.431654 0.000000 2.695558 12.131862 4.287706 5.582521 2.428473 7.900815 3.790286 6.584114 2.811449 9.033604 1.397142 8.200981 4.859347 6.804285 2.445032 10.274613 0.000000 12.131859 2.695558 5.582519 4.287701 7.900808 2.428473 6.584105 3.790287 9.033593 2.811449 8.200979 1.397141 6.804275 4.859358 10.274603 2.445032 9.548818 0.000000 1.726400 12.986660 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2.445412 7.518125 0.000000 10.944602 4.104007 4.185377 2.813915 6.418799 1.426024 5.016349 2.529513 7.518114 2.445411 6.916482 0.000000 7.026767 8.849979 2.501410 2.818936 2.604639 4.876567 1.516908 3.932874 2.993126 6.105523 3.907385 4.964264 0.000000 8.849989 7.026772 2.818938 2.501410 4.876570 2.604641 3.932875 1.516908 6.105511 2.993128 4.964287 3.907388 4.700731 0.000000 2.793390 12.891423 4.860876 6.122526 2.469018 8.471329 3.831751 7.119077 1.411844 9.617647 2.829798 8.827779 4.402448 7.168386 0.000000 12.891429 2.793391 6.122527 4.860877 8.471333 2.469018 7.119081 3.831752 9.617646 1.411845 8.827787 2.829798 7.168394 4.402451 10.896356 0.000000 2.796571 12.335528 4.218853 5.591892 2.467705 7.806938 3.825438 6.392585 2.829198 8.872905 1.406610 8.312568 5.068543 6.215807 2.461819 10.196930 0.000000 12.335526 2.796570 5.591889 4.218849 7.806930 2.467705 6.392574 3.825438 8.872893 2.829198 8.312567 1.406610 6.215785 5.068546 10.196921 2.461818 9.704501 0.000000 1.823165 13.225702 5.045796 6.404172 2.825720 8.713610 4.311497 7.305352 2.426040 9.817884 2.426014 9.155325 5.245848 7.195715 1.406977 11.135859 1.411513 10.547402 0.000000 13.225703 1.823165 6.404171 5.045794 8.713608 2.825721 7.305348 4.311498 9.817878 2.426040 9.155328 2.426014 7.195708 5.245851 11.135855 1.406977 10.547406 1.411513 11.443350 0.000000 4.953236 11.452285 4.063266 5.017377 2.189305 7.275555 2.762038 6.087021 1.094364 8.449973 3.445112 7.500486 2.624117 6.421102 2.159847 9.628560 3.923410 8.798196 3.411260 9.763401 0.000000 11.452297 4.953237 5.017381 4.063270 7.275566 2.189304 6.087034 2.762039 8.449978 1.094364 7.500502 3.445112 6.421127 2.624116 9.628565 2.159847 8.798212 3.923410 9.763411 3.411260 8.581926 0.000000 4.972301 10.288200 2.460312 3.737290 2.170740 5.788593 2.720548 4.411277 3.430799 6.835120 1.093827 6.348653 4.223454 4.300310 3.923528 8.137893 2.175842 7.725277 3.424609 8.504890 4.344010 6.803350 0.000000 10.288197 4.972299 3.737286 2.460305 5.788581 2.170741 4.411257 2.720549 6.835105 3.430799 6.348649 1.093827 4.300269 4.223458 8.137881 3.923528 7.725276 2.175841 8.504884 3.424609 6.803329 4.344010 5.865050 0.000000 8.035375 7.815403 2.622755 2.359003 3.496789 4.093765 2.149683 3.422047 4.062699 5.348385 4.655424 4.007786 1.102385 4.466685 5.467521 6.293655 5.919434 5.192506 6.236099 6.208438 3.712170 5.803691 4.756975 3.343322 0.000000 7.194437 9.221220 3.130400 3.448145 3.032451 5.277442 2.178655 4.326565 3.141148 6.351423 4.377721 5.526385 1.107226 4.874502 4.501894 7.432136 5.440051 6.733948 5.468978 7.579455 2.570535 6.547276 4.783959 5.016007 1.786039 0.000000 6.813980 9.545194 3.308587 3.698330 2.814406 5.781487 2.176252 4.908746 2.822326 7.067820 4.155302 5.677749 1.103905 5.740212 4.140230 8.064395 5.143779 6.867662 5.116273 7.958343 2.279893 7.452595 4.634513 4.873625 1.800863 1.784270 0.000000 9.221243 7.194430 3.448156 3.130404 5.277458 3.032446 4.326578 2.178653 6.351419 3.141149 5.526425 4.377710 4.874512 1.107226 7.432136 4.501892 6.733987 5.440040 7.579476 5.468971 6.547254 2.570547 5.016065 4.783947 4.662226 4.801730 5.967107 0.000000 9.545195 6.813996 3.698324 3.308584 5.781482 2.814413 4.908742 2.176253 7.067803 2.822327 5.677762 4.155317 5.740210 1.103905 8.064381 4.140237 6.867674 5.143796 7.958342 5.116287 7.452567 2.279879 4.873653 4.634531 5.448186 5.967096 6.754143 1.784270 0.000000 7.815412 8.035381 2.359002 2.622753 4.093763 3.496792 3.422042 2.149683 5.348365 4.062700 4.007812 4.655430 4.466677 1.102385 6.293641 5.467524 5.192530 5.919441 6.208442 6.236105 5.803657 3.712168 3.343373 4.756982 4.480976 4.662208 5.448180 1.786040 1.800863 0.000000 2.922301 13.733335 5.834581 7.040727 3.461819 9.379185 4.714862 8.056627 2.184049 10.526071 3.923464 9.694350 5.034675 8.127527 1.093713 11.786448 3.450014 11.041028 2.175973 11.999411 2.493711 10.543801 5.017218 8.981252 6.121032 5.006715 4.634212 8.313816 9.057547 7.281940 0.000000 13.733342 2.922302 7.040729 5.834583 9.379192 3.461819 8.056636 4.714863 10.526073 2.184048 9.694360 3.923464 8.127543 5.034677 11.786451 1.093713 11.041038 3.450014 11.999418 2.175974 10.543801 2.493711 8.981265 5.017218 7.281963 8.313827 9.057569 5.006717 4.634214 6.121034 12.677156 0.000000 2.923767 12.803209 4.876249 6.215511 3.461809 8.302512 4.708158 6.901394 3.923052 9.303786 2.180217 8.856334 6.042591 6.603677 3.448697 10.627986 1.093910 10.230033 2.179001 11.023957 5.017203 9.178349 2.521861 8.314978 6.825214 6.447792 6.159501 7.192645 7.110205 5.545215 4.347050 11.435159 0.000000 12.803204 2.923765 6.215506 4.876243 8.302500 3.461809 6.901377 4.708158 9.303771 3.923052 8.856328 2.180217 6.603644 6.042595 10.627975 3.448697 10.230029 1.093910 11.023950 2.179001 9.178330 5.017202 8.314974 2.521860 5.545176 7.192593 7.110182 6.447779 6.159521 6.825222 11.435147 4.347049 10.777304 0.000000 1.2453621 0.0702830 0.0684405 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61186 LenC2= 9676 LenP2D= 30427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.18D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1646.17462800038 -1646.26742473127 -0.092796730888 -1646.45802424235 -0.190599511085 -1645.94533858362 0.512685658727 -1646.45387717231 -0.508538588686 -1646.51884306677 -0.064965894457 -1646.51883945596 0.000003610807 -1646.51889473055 -0.000055274589 -1646.51890183260 -0.000007102050 -1646.51903796883 -0.000136136226 -1646.51903814282 -0.000000173996 -1646.51903796710 0.000000175717 -1646.51903830552 -0.000000338420 -1646.51903834008 -0.000000034559 -1646.51903834343 -0.000000003347 -1646.51903834352 -0.000000000093 -1646.51903834356 -0.000000000035 -1646.51903834 17 1.641236379467e+03 -6.934101417479e+03 2.116673552136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54397941e-05 1.34791265e-04 1.03250771e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044519007 0.008115640 -0.007789538 0.044519436 -0.008117914 -0.007785235 0.000815155 0.010038858 -0.007547300 -0.000813935 -0.010040586 -0.007544445 0.014942855 -0.000346405 0.001067815 -0.014943627 0.000346356 0.001066187 -0.017109662 -0.000944173 0.001581347 0.017110006 0.000944035 0.001581028 0.000280380 -0.003881176 0.004952449 -0.000280605 0.003882762 0.004951262 0.004280678 0.002105996 -0.007495844 -0.004281924 -0.002107438 -0.007494041 0.008375782 -0.010607258 0.003357717 -0.008375137 0.010608762 0.003355130 -0.002197763 -0.000041658 0.007238775 0.002197569 0.000043480 0.007238630 0.001688835 0.000660172 -0.007539332 -0.001687371 -0.000662763 -0.007539850 0.020546857 -0.003760107 0.004281363 -0.020547275 0.003761629 0.004279338 0.001117904 -0.000621332 0.003561329 -0.001118146 0.000622479 0.003561528 0.001435780 -0.000195466 0.000040685 -0.001435765 0.000195368 0.000040312 0.004185224 0.002301729 -0.000995869 0.002055446 0.001049667 0.006173980 -0.003845821 0.001165608 -0.000394480 -0.002055874 -0.001047997 0.006174031 0.003845172 -0.001166245 -0.000394094 -0.004185240 -0.002301994 -0.000995669 -0.002583648 0.000623866 0.001740638 0.002583819 -0.000623376 0.001741029 -0.001866581 0.000192325 -0.002234734 0.001866486 -0.000192843 -0.002234141 0.044519436 0.008621374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1646.54403288054 -1646.54407415433 -0.000041273792 -1646.54407202225 0.000002132080 -1646.54407438717 -0.000002364922 -1646.54407443736 -0.000000050192 -1646.54407444401 -0.000000006647 -1646.54407444427 -0.000000000264 -1646.54407444432 -0.000000000046 -1646.54407444429 0.000000000030 -1646.54407444 9 1.640255289285e+03 -6.892243874454e+03 2.096309050229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.71661 0.95263 0.87734 0.91310 0.25538 0.16626 0.19894 1.17416 0.81430 0.72298 0.71661 0.95263 0.87733 0.91312 0.25538 0.16625 0.19895 1.17437 0.81408 0.75235 0.52243 0.93501 0.86778 0.81678 0.09627 0.08024 0.16472 1.17437 0.81408 0.75235 0.52243 0.93501 0.86782 0.81674 0.09627 0.08018 0.16479 1.17438 0.81407 0.75257 0.52742 0.90885 0.88689 0.82225 -0.04116 0.16984 0.20234 1.17438 0.81407 0.75257 0.52742 0.90885 0.88694 0.82221 -0.04116 0.16982 0.20236 1.17452 0.81398 0.75370 0.63572 0.76221 0.90396 0.86011 -0.04243 0.07223 0.16603 1.17452 0.81398 0.75370 0.63572 0.76221 0.90400 0.86007 -0.04243 0.07215 0.16610 0.51653 0.24044 0.51653 0.24044 0.51036 0.21073 0.51036 0.21073 0.50367 0.22019 0.50412 0.25469 0.50788 0.25640 0.50412 0.25469 0.50788 0.25640 0.50367 0.22019 0.51158 0.23305 0.51158 0.23305 0.51140 0.23222 0.51140 0.23222 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.054377 -0.054377 -0.130749 -0.130750 0.348857 0.348857 0.083057 0.083059 -0.355410 -0.355410 -0.344865 -0.344864 -0.791711 -0.791711 -0.224034 -0.224035 -0.217462 -0.217461 -0.100038 -0.100038 0.243027 0.243027 0.278917 0.278917 0.276139 0.241190 0.235714 0.241190 0.235713 0.276140 0.255365 0.255365 0.256380 0.256379 0.00000 -1.65277272e-05 1.07001615e-04 7.96561233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0003 2.0247 2.0247 -159.1013 -119.7271 -130.1401 10.4587 -0.0025 -0.0016 -22.7785 16.5957 6.1828 10.4587 -0.0025 -0.0016 0.0999 0.0703 84.2036 0.0334 0.0302 70.5793 0.0183 0.0270 27.6973 38.5568 -19294.6891 -964.0531 -475.1134 557.5264 -0.3546 193.6747 0.0302 -0.2229 0.0143 -2896.4082 -2985.3051 -224.3098 -0.0323 -0.0936 40.4802 0 -1646.5440744 4.258E-9 4.632E-5 -16.9352305,12.3384987,4.5967318,7.775786,-0.0018703,-0.0011727 C01 [X(C16H14Cl2N2)] -0.0000165 0.000107 0.7965612 @ 0.000001763 -0.000011387 0.000005461 -0.000001772 0.000011391 0.000005436 -0.000064096 0.000026841 0.000013246 0.000064158 -0.000026788 0.000013189 -0.000110430 0.000007220 0.000016249 0.000110458 -0.000007319 0.000016438 0.000146308 -0.000015796 0.000089920 -0.000146445 0.000015947 0.000089375 0.000062247 0.000008945 -0.000016970 -0.000062250 -0.000008972 -0.000016936 0.000012427 -0.000027240 -0.000009568 -0.000012426 0.000027211 -0.000009541 -0.000085680 0.000090462 -0.000078664 0.000085563 -0.000090630 -0.000078384 -0.000078121 0.000007118 -0.000003087 0.000078123 -0.000007099 -0.000003104 -0.000089250 0.000018254 -0.000016684 0.000089261 -0.000018234 -0.000016695 0.000108385 -0.000011013 0.000006232 -0.000108376 0.000011012 0.000006214 -0.000007682 0.000006244 -0.000003928 0.000007682 -0.000006259 -0.000003907 0.000000933 -0.000006483 0.000004043 -0.000000938 0.000006503 0.000004042 0.000007660 -0.000048215 -0.000004169 0.000002664 0.000026075 -0.000022916 0.000052085 -0.000026783 0.000017802 -0.000002582 -0.000026005 -0.000022916 -0.000052051 0.000026792 0.000017730 -0.000007624 0.000048206 -0.000004176 0.000012259 0.000010286 -0.000011773 -0.000012255 -0.000010291 -0.000011768 0.000016096 -0.000007775 0.000014909 -0.000016094 0.000007781 0.000014899 291.0905999999998 AuxInfo=1/0/N:13,14,9,11,10,12,15,17,16,18,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34ClClN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s3s5;s4s6;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000219240 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.0905999999998 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,15,17,16,18,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34ClClN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s3s5;s4s6;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5929.inp" -scrdir="/scratch/" chk=000219240-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000051 0.028849 0.011612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.192260e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.1354124786 244 560 244 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.0905999999998 AuxInfo=1/0/N:13,14,9,11,10,12,15,17,16,18,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34ClClN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s3s5;s4s6;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.010492 0.000000 6.830673 8.199478 0.000000 8.199480 6.830671 1.388539 0.000000 4.648884 10.484778 2.395356 3.675433 0.000000 10.484781 4.648885 3.675432 2.395354 6.029600 0.000000 6.134652 9.062136 1.327181 2.331724 1.485802 4.683680 0.000000 9.062142 6.134652 2.331726 1.327181 4.683682 1.485801 3.435849 0.000000 4.105733 11.558037 3.697593 4.862047 1.422432 7.202438 2.532626 5.904554 0.000000 11.558045 4.105734 4.862050 3.697596 7.202445 1.422433 5.904561 2.532627 8.374536 0.000000 4.104008 10.944603 2.813919 4.185380 1.426024 6.418806 2.529514 5.016362 2.445412 7.518126 0.000000 10.944603 4.104007 4.185377 2.813915 6.418800 1.426024 5.016349 2.529513 7.518114 2.445411 6.916482 0.000000 7.026768 8.849980 2.501410 2.818936 2.604640 4.876567 1.516908 3.932873 2.993126 6.105524 3.907385 4.964264 0.000000 8.849989 7.026773 2.818937 2.501409 4.876570 2.604641 3.932874 1.516908 6.105510 2.993128 4.964286 3.907388 4.700730 0.000000 2.793391 12.891423 4.860876 6.122526 2.469017 8.471328 3.831751 7.119077 1.411844 9.617647 2.829798 8.827779 4.402448 7.168385 0.000000 12.891430 2.793392 6.122528 4.860877 8.471334 2.469019 7.119081 3.831752 9.617647 1.411845 8.827788 2.829798 7.168395 4.402451 10.896356 0.000000 2.796572 12.335528 4.218853 5.591892 2.467704 7.806938 3.825439 6.392586 2.829198 8.872905 1.406610 8.312569 5.068543 6.215807 2.461819 10.196930 0.000000 12.335527 2.796570 5.591889 4.218849 7.806931 2.467706 6.392574 3.825438 8.872894 2.829198 8.312567 1.406610 6.215785 5.068547 10.196922 2.461819 9.704501 0.000000 1.823165 13.225702 5.045796 6.404172 2.825720 8.713610 4.311498 7.305352 2.426040 9.817884 2.426015 9.155326 5.245848 7.195715 1.406977 11.135860 1.411513 10.547403 0.000000 13.225703 1.823166 6.404170 5.045793 8.713608 2.825721 7.305347 4.311497 9.817877 2.426040 9.155328 2.426013 7.195707 5.245851 11.135854 1.406977 10.547406 1.411512 11.443350 0.000000 4.953236 11.452286 4.063266 5.017377 2.189305 7.275555 2.762039 6.087020 1.094365 8.449973 3.445113 7.500486 2.624117 6.421101 2.159847 9.628560 3.923411 8.798196 3.411261 9.763400 0.000000 11.452297 4.953238 5.017381 4.063269 7.275566 2.189304 6.087034 2.762039 8.449977 1.094364 7.500502 3.445112 6.421126 2.624117 9.628564 2.159848 8.798211 3.923410 9.763411 3.411261 8.581925 0.000000 4.972302 10.288200 2.460312 3.737290 2.170739 5.788593 2.720548 4.411277 3.430799 6.835121 1.093826 6.348653 4.223454 4.300309 3.923527 8.137893 2.175842 7.725277 3.424610 8.504889 4.344009 6.803349 0.000000 10.288197 4.972300 3.737285 2.460305 5.788581 2.170740 4.411257 2.720549 6.835104 3.430800 6.348649 1.093827 4.300269 4.223457 8.137881 3.923528 7.725276 2.175842 8.504884 3.424608 6.803328 4.344009 5.865050 0.000000 8.035375 7.815403 2.622755 2.359002 3.496790 4.093764 2.149683 3.422046 4.062699 5.348385 4.655424 4.007786 1.102385 4.466684 5.467520 6.293655 5.919434 5.192506 6.236100 6.208437 3.712170 5.803690 4.756974 3.343322 0.000000 7.194437 9.221221 3.130401 3.448145 3.032452 5.277442 2.178654 4.326565 3.141148 6.351424 4.377721 5.526385 1.107226 4.874502 4.501893 7.432136 5.440051 6.733949 5.468978 7.579455 2.570534 6.547276 4.783959 5.016007 1.786040 0.000000 6.813980 9.545195 3.308588 3.698330 2.814406 5.781487 2.176253 4.908747 2.822326 7.067821 4.155302 5.677750 1.103905 5.740212 4.140230 8.064396 5.143779 6.867663 5.116273 7.958343 2.279892 7.452595 4.634513 4.873625 1.800864 1.784270 0.000000 9.221244 7.194431 3.448156 3.130404 5.277458 3.032446 4.326578 2.178653 6.351419 3.141150 5.526424 4.377710 4.874511 1.107226 7.432136 4.501893 6.733987 5.440040 7.579476 5.468971 6.547254 2.570546 5.016065 4.783947 4.662225 4.801731 5.967107 0.000000 9.545196 6.813997 3.698325 3.308585 5.781483 2.814414 4.908742 2.176254 7.067803 2.822327 5.677762 4.155317 5.740210 1.103905 8.064381 4.140237 6.867674 5.143796 7.958342 5.116287 7.452568 2.279879 4.873653 4.634530 5.448186 5.967097 6.754144 1.784270 0.000000 7.815412 8.035382 2.359001 2.622753 4.093763 3.496791 3.422042 2.149683 5.348365 4.062700 4.007811 4.655429 4.466677 1.102384 6.293640 5.467524 5.192530 5.919441 6.208442 6.236104 5.803656 3.712167 3.343373 4.756981 4.480976 4.662208 5.448180 1.786040 1.800864 0.000000 2.922300 13.733336 5.834582 7.040728 3.461819 9.379185 4.714863 8.056628 2.184049 10.526071 3.923465 9.694351 5.034676 8.127526 1.093713 11.786449 3.450014 11.041029 2.175973 11.999411 2.493712 10.543801 5.017218 8.981253 6.121033 5.006715 4.634212 8.313816 9.057547 7.281940 0.000000 13.733343 2.922303 7.040729 5.834583 9.379192 3.461820 8.056635 4.714863 10.526073 2.184048 9.694360 3.923464 8.127543 5.034678 11.786451 1.093712 11.041038 3.450014 11.999418 2.175975 10.543801 2.493711 8.981265 5.017218 7.281963 8.313827 9.057569 5.006718 4.634213 6.121034 12.677157 0.000000 2.923767 12.803210 4.876249 6.215512 3.461808 8.302513 4.708159 6.901394 3.923052 9.303787 2.180217 8.856334 6.042592 6.603677 3.448697 10.627987 1.093910 10.230034 2.179001 11.023957 5.017203 9.178349 2.521862 8.314978 6.825215 6.447792 6.159501 7.192645 7.110206 5.545215 4.347049 11.435160 0.000000 12.803205 2.923766 6.215506 4.876243 8.302500 3.461809 6.901376 4.708158 9.303771 3.923052 8.856328 2.180216 6.603643 6.042595 10.627974 3.448697 10.230029 1.093910 11.023950 2.179000 9.178329 5.017203 8.314974 2.521860 5.545176 7.192593 7.110182 6.447779 6.159521 6.825221 11.435147 4.347050 10.777304 0.000000 C16H14Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.0905999999998 AuxInfo=1/0/N:13,14,9,11,10,12,15,17,16,18,7,8,5,6,19,20,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:34ClClN2N2C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;;s3s5;s4s6;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s1s15s17;s2s16s18;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2453621 0.0702830 0.0684405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61186 LenC2= 9676 LenP2D= 30427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.18D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1646.23050228561 -1646.31203312400 -0.081530838399 -1646.50508830905 -0.193055185043 -1646.48930430020 0.015784008849 -1646.53171627889 -0.042411978690 -1646.54337620768 -0.011659928795 -1646.54391283016 -0.000536622472 -1646.54395478233 -0.000041952170 -1646.54395777085 -0.000002988526 -1646.54407626800 -0.000118497153 -1646.54407645900 -0.000000190995 -1646.54407633896 0.000000120037 -1646.54407655647 -0.000000217503 -1646.54407660672 -0.000000050260 -1646.54407660790 -0.000000001180 -1646.54407660811 -0.000000000203 -1646.54407660808 0.000000000026 -1646.54407661 17 1.640255335752e+03 -6.892243911079e+03 2.096309086241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084221. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.53D+03 3.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.75D+02 3.54D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.34D+00 1.89D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.60D-03 4.92D-03. 79 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.36D-07 3.83D-05. 15 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.10D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 6.18D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.794 12.673 168.576 0.008 -0.007 117.006 862.620 51.203 338.256 0.010 -0.016 211.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2516.300S 2017-11-28T06:01:53.000+01:00 -100.70749 -100.70749 -14.03266 -14.03262 -9.97476 -9.97476 -9.96207 -9.96206 -9.93295 -9.93295 -9.92805 -9.92805 -9.92675 -9.92675 -9.92665 -9.92665 -9.92095 -9.92095 -9.90364 -9.90364 -9.18651 -9.18651 -7.01220 -7.01220 -6.99865 -6.99865 -6.99817 -6.99817 -0.92780 -0.82100 -0.81598 -0.80153 -0.77110 -0.75864 -0.70818 -0.69830 -0.69688 -0.67366 -0.66026 -0.65761 -0.59325 -0.56639 -0.56635 -0.55855 -0.53075 -0.49678 -0.47145 -0.44974 -0.44556 -0.42742 -0.42219 -0.41765 -0.41076 -0.41010 -0.40066 -0.39541 -0.39402 -0.39066 -0.38808 -0.35885 -0.35726 -0.35648 -0.35442 -0.33655 -0.33303 -0.32663 -0.32331 -0.32003 -0.30873 -0.29433 -0.29354 -0.27283 -0.27276 -0.25258 -0.24587 -0.24571 -0.23594 -0.20193 -0.19279 -0.10366 -0.07095 -0.05534 -0.05525 -0.01818 -0.01783 -0.01497 -0.00040 0.08244 0.08621 0.09251 0.09308 0.09605 0.09668 0.12167 0.12970 0.13274 0.13535 0.13918 0.14241 0.14389 0.14722 0.15678 0.16631 0.16939 0.17154 0.18500 0.18602 0.19620 0.19777 0.20279 0.22497 0.22691 0.23096 0.25499 0.25626 0.25949 0.26653 0.27092 0.27207 0.28825 0.29010 0.30249 0.30611 0.31212 0.31265 0.32367 0.32707 0.33125 0.33319 0.33343 0.33608 0.35285 0.35758 0.36068 0.36983 0.37948 0.38229 0.38345 0.38964 0.39100 0.39678 0.39915 0.40404 0.40433 0.41053 0.41264 0.42219 0.42521 0.43500 0.44013 0.45997 0.46675 0.48397 0.48659 0.49185 0.50937 0.51619 0.52352 0.53633 0.56132 0.58737 0.59552 0.60931 0.60947 0.61132 0.62743 0.63342 0.64348 0.65103 0.66479 0.68263 0.68473 0.69536 0.69796 0.70258 0.71712 0.74188 0.74359 0.75764 0.77303 0.79696 0.80759 0.86267 0.87595 0.89281 0.89668 0.93165 0.94067 0.95507 0.96092 0.96718 0.96735 0.98666 1.00679 1.03952 1.04108 1.06372 1.07517 1.08999 1.09690 1.12891 1.14283 1.14817 1.15082 1.19055 1.19846 1.22678 1.22777 1.28012 1.30265 1.32663 1.38073 1.41188 1.44979 1.45610 1.52988 5.87033 5.87033 5.90221 5.90240 5.90508 5.90517 8.79962 8.80423 22.26884 22.28006 22.48651 22.48997 22.55597 22.55605 22.57518 22.57938 22.61912 22.61975 22.67133 22.67781 22.68791 22.69276 22.76188 22.76290 31.48402 31.56565 217.70093 217.70597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.054377 -0.054378 -0.130778 -0.130780 0.348797 0.348797 0.083112 0.083114 -0.355372 -0.355373 -0.344843 -0.344842 -0.791732 -0.791732 -0.224035 -0.224036 -0.217457 -0.217457 -0.100042 -0.100041 0.243016 0.243016 0.278913 0.278913 0.276146 0.241195 0.235719 0.241195 0.235719 0.276147 0.255364 0.255364 0.256373 0.256373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl N N C C C C C C C C C C C C C C C C -0.054377 -0.054378 -0.130778 -0.130780 0.348797 0.348797 0.083112 0.083114 -0.112356 -0.112357 -0.065930 -0.065929 -0.038671 -0.038671 0.031329 0.031328 0.038916 0.038916 -0.100042 -0.100041 0.00000 -2.10249317e-05 1.07501266e-04 7.96566882e-01 5.09794185e+02 1.26730610e+01 1.68576490e+02 8.25366460e-03 -6.81822229e-03 1.17006481e+02 -1.9150 -0.0032 -0.0030 -0.0013 2.8813 4.4356 18.9126 25.2986 32.7369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8968 25.2620 32.7242 52.2683 76.0417 84.2778 84.7130 120.2486 143.5964 158.5319 185.8962 201.6543 242.3577 258.0551 297.5136 299.9716 311.4154 321.4960 389.7803 408.6917 411.2947 411.4652 453.5079 454.1175 486.4379 487.7866 537.5637 558.4045 559.4155 624.4749 624.4845 659.2234 678.4331 716.4788 718.9786 753.0507 772.2586 825.3960 825.7363 844.0459 844.3320 889.8144 954.1984 954.2564 975.2206 986.2866 986.3388 996.0317 996.3982 1026.1959 1032.7181 1052.4418 1067.2599 1071.4411 1077.0694 1085.0270 1112.3743 1118.7592 1183.3639 1184.2206 1293.4323 1294.3809 1306.3554 1321.5714 1361.4522 1362.6703 1381.2772 1381.3277 1398.7506 1400.0718 1451.0921 1456.7786 1470.9091 1472.5420 1481.9253 1482.5414 1529.3471 1552.6910 1578.0154 1581.3275 1597.0022 1600.4928 2980.7921 2981.2733 3064.6585 3065.1637 3100.6244 3101.6974 3151.0369 3151.0416 3156.6695 3156.6968 3172.3438 3172.3479 3176.7283 3176.7653 5.2131 5.2987 8.7225 3.8382 4.4296 5.9265 5.9005 4.7585 1.2800 1.2192 3.7032 8.9346 5.1285 6.0571 4.6434 4.1102 7.5328 3.5427 4.8146 3.0693 5.1415 3.0364 3.8834 3.8944 4.7248 4.1031 7.2693 2.8142 2.8048 7.0991 7.0872 5.3102 5.3068 3.6458 3.6039 5.4589 4.5449 1.3260 1.3366 1.4228 1.4282 3.4264 1.3500 1.3487 1.9976 1.3676 1.3615 3.9632 4.0076 1.8381 1.6193 2.3264 3.9033 3.4902 2.0146 2.4512 1.3407 1.3898 1.1309 1.1294 1.2951 1.2568 3.6857 3.9696 3.8454 3.9132 1.3969 1.3440 3.9979 3.6522 1.1640 1.1725 1.2225 1.1918 2.0196 1.8209 5.0014 5.8557 7.5600 7.4920 6.2066 6.4126 1.0377 1.0378 1.0951 1.0949 1.1000 1.1000 1.0880 1.0880 1.0883 1.0883 1.0964 1.0964 1.0975 1.0976 0.0011 0.0020 0.0055 0.0062 0.0151 0.0248 0.0249 0.0405 0.0156 0.0181 0.0754 0.2141 0.1775 0.2377 0.2422 0.2179 0.4304 0.2157 0.4310 0.3021 0.5124 0.3029 0.4706 0.4732 0.6587 0.5752 1.2377 0.5170 0.5171 1.6311 1.6284 1.3597 1.4391 1.1027 1.0976 1.8239 1.5970 0.5322 0.5369 0.5972 0.5999 1.5984 0.7242 0.7236 1.1193 0.7838 0.7804 2.3166 2.3442 1.1405 1.0175 1.5182 2.6195 2.3607 1.3770 1.7002 0.9774 1.0249 0.9331 0.9332 1.2766 1.2406 3.7059 4.0849 4.1995 4.2812 1.5703 1.5109 4.6086 4.2180 1.4441 1.4660 1.5584 1.5226 2.6131 2.3580 6.8921 8.3176 11.0916 11.0380 9.3264 9.6781 5.4324 5.4344 6.0598 6.0607 6.2309 6.2350 6.3650 6.3650 6.3893 6.3894 6.5008 6.5008 6.5258 6.5260 0.7136 0.0663 0.1087 0.1672 2.6845 0.6061 0.2725 1.0901 0.4489 0.0032 2.3657 1.2430 0.1176 0.0763 12.2518 0.0769 2.2359 1.9565 4.4499 0.6492 2.0610 0.5876 5.6470 7.9228 4.4997 0.8247 85.4046 12.9759 17.9942 0.1121 0.5373 3.7585 0.0210 1.6427 1.5704 46.8632 8.2660 13.6807 27.5469 63.6865 25.3383 0.1357 0.0590 0.0517 6.3301 3.0821 1.4313 101.8779 1.3501 7.0645 5.6430 5.0734 6.3767 0.0590 142.4212 2.2655 14.0888 2.3498 0.1664 20.4875 0.4592 0.6886 119.4788 5.0998 0.0574 7.6150 65.5792 16.8570 9.4928 49.5026 74.2356 3.9581 61.9478 9.5760 4.6230 94.2669 0.0593 58.6056 1.8699 20.8185 57.5770 1.8535 28.7460 5.9759 13.4731 12.3592 21.0925 1.0933 2.1983 10.3153 1.9977 0.0265 12.1491 5.5152 5.2406 0.1903 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 0.14 0.01 -0.03 0.14 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.02 -0.06 0.00 0.02 -0.06 0.01 -0.03 -0.10 -0.01 0.03 -0.10 0.02 -0.09 -0.12 -0.02 0.09 -0.12 -0.02 0.05 0.06 0.02 -0.05 0.06 0.02 -0.07 -0.19 -0.02 0.07 -0.19 0.01 -0.07 -0.07 -0.01 0.07 -0.07 -0.02 0.06 0.12 0.02 -0.06 0.12 -0.01 0.00 0.06 0.01 0.00 0.06 0.03 -0.15 -0.22 -0.03 0.15 -0.22 -0.03 0.10 0.11 0.03 -0.10 0.11 0.03 -0.04 -0.18 0.00 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